Geometry & MOs

Info

ID:

16902

PubChem CID:

479185

Reduced:

N2O5C19H28 (3)

Stoich.:

A2B5C19D28 (3)

Weight, g/mol:

1092.599466

ΔHf, kcal/mol:

-577.26

Dipole, Da:

4.45

IP(EA), eV:

 -7.27(-2.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] 1-O-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] butanedioate

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)CCC(=O)OCCOCCOCCOCCOCCOCCOCCOC

DOS

IR

Vibrations